<div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail-aju"><div class="gmail-aCi">Thank you for your valuable response.<br></div><div class="gmail-aCi">Dear Timrov, as the matter of fact my system is a semiconductor with an energy band gap of 0.1 eV . According to the literature , this narrow band gap originates from Hubbard onsite interaction. After determining Hubbard parameters I am going to do phonon calculations. If I do phonon calculation with smearing occupation, does it make a problem for phonon calculations?<br><br><br></div><div class="gmail-aCi">According to QE/HP/examples/example 02 it is written as :<br><span style="background-color:rgb(255,255,0)">However, using the smearing can create problems in the linear-response <br>calculation of U, because in DFPT for metals at q=0 there is a metallic <br>correction which is proportional to the inverse of the DOS at the Fermi <br>level [see Eq.(79) in Rev. Mod. Phys. 73, 515 (2001)]. </span><br><br><br></div><div class="gmail-aCi">I would be happy to hear your comments on this.<br><br></div><div class="gmail-aCi">Best regards<br></div><div class="gmail-aCi">Mohaddeseh<br></div><div class="gmail-aCi"><br><br></div><div class="gmail-aCi"> <br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Aug 24, 2020 at 1:22 PM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
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<p>Dear <span>Mohaddeseh</span>,</p>
<p><br>
</p>
<p>After the second SCF calculation you have this:</p>
<p><span>> highest occupied, lowest unoccupied level (ev): 13.9838 13.4531</span><br>
</p>
<p><br>
</p>
<p>So HOMO is higher in energy than LUMO, which means that the system is metallic. Therefore, you should not use the two-step procedure in this case; instead, just perform the first SCF calculation and then proceed directly to the HP calculation (but change
the broadening parameter to something more reasonable, e.g. 0.02 Ry, since your system is metallic at the PBE level).<br>
</p>
<p><br>
</p>
<p>I agree with Mona's comment about pseudos. I suggest to use pseudos from the SSSP library:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" id="gmail-m_-466484818026484497LPlnk59686" target="_blank">
https://www.materialscloud.org/discover/sssp/table/efficiency</a> Check also the suggested cutoffs in SSSP.</p>
<p><br>
</p>
<p>Cheers,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<b>Sent:</b> Monday, August 24, 2020 5:52:48 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] factorization and broyden mixing erro in hp.x package</font>
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<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
Dear Mohaddeseh;</div>
<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
<br>
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<div style="font-family:"Times New Roman",Times,serif;font-size:12pt;color:rgb(0,0,0)">
I am not familiar with this error in DFT+U calculations, but in the case of phonon calculations, this error might be resolved by changing the pseudo potential. </div>
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<font size="3" face="Times New Roman, Times, serif">Best regards; </font></p>
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<br>
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<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
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<span style="color:rgb(0,0,0);font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif;color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif;color:rgb(149,79,114)" target="_blank">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu" target="_blank"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span><span style="font-family:"Times New Roman",Times,serif">
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<b>Sent:</b> Saturday, August 22, 2020 5:51 PM<br>
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<b>Subject:</b> [QE-users] factorization and broyden mixing erro in hp.x package</font>
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<div dir="ltr">Hello Dear QE users,
<div dir="ltr"></div>
<br>
I hope everybody is doing well. I am using hp.x to calculate hubbard parameters for my structure. The first scf input is as follow:<br>
<br>
&control<br>
calculation='scf',<br>
verbosity = 'low',<br>
restart_mode = 'from_scratch',<br>
prefix = 'my_file',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
forc_conv_thr = 1.0D-4 ,<br>
pseudo_dir ='./',<br>
outdir='./tmp',<br>
nstep=3000,<br>
wf_collect=.true.<br>
verbosity='high'<br>
/ <br>
<br>
&SYSTEM<br>
ibrav=0,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc=42,<br>
ecutrho=420,<br>
occupations='smearing',<br>
degauss=0.001,<br>
smearing='mv',<br>
nspin = 2,<br>
starting_magnetization(1) = 0.5,<br>
starting_magnetization(2) = -0.5,<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
U_projection_type = 'atomic',<br>
Hubbard_U(1) = 1.d-8<br>
Hubbard_U(2) = 1.d-8<br>
<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-10,<br>
electron_maxstep=600,<br>
/ <br>
&IONS<br>
ion_dynamics = 'bfgs',<br>
/<br>
&cell <br>
cell_dynamics = 'bfgs',<br>
/<br>
<br>
ATOMIC_SPECIES <br>
Ti1 47.867 Ti.pbe-sp-van_ak.UPF<br>
Ti2 47.867 Ti.pbe-sp-van_ak.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
<br>
CELL_PARAMETERS (bohr)<br>
4.800141587 2.771363038 8.781343859<br>
-4.800141587 2.771363038 8.781343859<br>
0.000000000 -5.542726075 8.781343859<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ti1 0.654936732 0.654936732 0.654936732<br>
Ti2 0.345063271 0.345063271 0.345063271<br>
Ti2 0.845063271 0.845063271 0.845063271<br>
Ti1 0.154936732 0.154936732 0.154936732<br>
O 0.063790525 0.436209470 0.750000001<br>
O 0.936209470 0.563790525 0.250000001<br>
O 0.436209470 0.750000001 0.063790525<br>
O 0.563790525 0.250000001 0.936209470<br>
O 0.750000001 0.063790525 0.436209470<br>
O 0.250000001 0.936209470 0.563790525<br>
<br>
and the second scf input for making the occupation fixed is as follow:<br>
<br>
<br>
calculation='scf',<br>
verbosity = 'low',<br>
restart_mode = 'from_scratch',<br>
prefix = 'my_file',<br>
tstress = .true.,<br>
tprnfor = .true.,<br>
forc_conv_thr = 1.0D-4 ,<br>
pseudo_dir ='./',<br>
outdir='./tmp',<br>
nstep=3000,<br>
wf_collect=.true.<br>
verbosity='high'<br>
/ <br>
<br>
&SYSTEM<br>
ibrav=0,<br>
nat=10,<br>
ntyp=3,<br>
ecutwfc=42,<br>
ecutrho=420,<br>
occupations='fixed',<br>
nspin = 2,<br>
tot_magnetization = 0.00 ,<br>
lda_plus_u = .true.,<br>
lda_plus_u_kind = 0,<br>
U_projection_type = 'atomic',<br>
Hubbard_U(1) = 1.d-8,<br>
Hubbard_U(2) = 1.d-8,<br>
nbnd = 50,<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-15,<br>
electron_maxstep=600,<br>
startingpot = 'file',<br>
startingwfc = 'file',<br>
/ <br>
&IONS<br>
ion_dynamics = 'bfgs',<br>
/<br>
&cell <br>
cell_dynamics = 'bfgs',<br>
/<br>
<br>
ATOMIC_SPECIES <br>
Ti1 47.867 Ti.pbe-sp-van_ak.UPF<br>
Ti2 47.867 Ti.pbe-sp-van_ak.UPF<br>
O 15.9994 O.pbe-van_ak.UPF<br>
<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
<br>
CELL_PARAMETERS (bohr)<br>
4.800141587 2.771363038 8.781343859<br>
-4.800141587 2.771363038 8.781343859<br>
0.000000000 -5.542726075 8.781343859<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ti1 0.654936732 0.654936732 0.654936732<br>
Ti2 0.345063271 0.345063271 0.345063271<br>
Ti2 0.845063271 0.845063271 0.845063271<br>
Ti1 0.154936732 0.154936732 0.154936732<br>
O 0.063790525 0.436209470 0.750000001<br>
O 0.936209470 0.563790525 0.250000001<br>
O 0.436209470 0.750000001 0.063790525<br>
O 0.563790525 0.250000001 0.936209470<br>
O 0.750000001 0.063790525 0.436209470<br>
O 0.250000001 0.936209470 0.563790525<br>
<br>
<br>
<br>
my input hp.x is as follow<br>
<br>
&inputhp<br>
prefix = 'my_file',<br>
outdir='./tmp',<br>
nq1=2, nq2=2, nq3=2<br>
conv_thr_chi = 1.0d-8,<br>
iverbosity = 2<br>
/<br>
<br>
####################################################################################<br>
After some houres running the program , I am faced with this error:<br>
<br>
factorization<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
Error in routine broyden (3):<br>
stopping ...<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 69 from broyden : error # 3 factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
<br>
Could someone leave their comments on this error.<br>
Any help would be appreciated.<br>
<br>
Best<br>
Mohaddeseh<br clear="all">
<br>
-- <br>
<div dir="ltr">---------------------------------------------------------<br>
Mohaddeseh Abbasnejad, <br>
Assistant Professor of Physics,<br>
Faculty of Physics, <br>
Shahid Bahonar University of Kerman,<br>
Kerman, Iran<br>
P.O. Box 76169-133<br>
Tel: +98 34 31322199<br>
Fax: +98 34 33257434<br>
Cellphone: +98 917 731 7514<br>
E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>
Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a>
<br>
---------------------------------------------------------<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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